DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:54:22 UTC
Update Date	2025-03-25 00:51:39 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02188463
Frequency	0.5
Structure
Chemical Formula	C₁₄H₂₈N₃O₅S+
Molecular Mass	350.1744
SMILES	CC(CSCC(NC(=O)CCC(N)C(=O)O)C(=O)O)[N+](C)(C)C
InChI Key	NFUNTKWXVCVVPI-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	dipeptides
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	alpha amino acids amines carbonyl compounds carboxylic acids cysteine and derivatives dialkylthioethers dicarboxylic acids and derivatives fatty acids and conjugates glutamine and derivatives hydrocarbon derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids organic cations organic oxides organic salts organopnictogen compounds secondary carboxylic acid amides sulfenyl compounds tetraalkylammonium salts
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid glutamine or derivatives fatty amide fatty acid alpha-amino acid or derivatives organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organic cation organic salt n-acyl-alpha amino acid or derivatives sulfenyl compound tetraalkylammonium salt n-acyl-alpha-amino acid dialkylthioether quaternary ammonium salt carboxamide group n-acyl-amine alpha-dipeptide secondary carboxylic acid amide organic oxygen compound thioether cysteine or derivatives dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound amine organooxygen compound

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